Tracheal Cytotoxin, Bordetella Pertussis
[CAS# 118013-66-4]

Identification

• Name: Tracheal Cytotoxin, Bordetella Pertussis
• Synonyms: (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,3R,4R,5R)-4-Acetamido-2-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-6,8-Dioxabicyclo[3.2.1]Octan-3-Yl]Oxy]Propanoyl]Amino]Propanoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-2-Amino-7-[[(1S)-2-Hydroxy-1-Methyl-2-Oxo-Ethyl]Amino]-7-Oxo-Heptanoic Acid; (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,3R,4R,5R)-4-Acetamido-2-[[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-6,8-Dioxabicyclo[3.2.1]Octan-3-Yl]Oxy]-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]-2-Amino-7-[[(1S)-2-Hydroxy-1-Methyl-2-Oxoethyl]Amino]-7-Oxoheptanoic Acid; (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,3R,4R,5R)-4-Acetamido-2-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-6,8-Dioxabicyclo[3.2.1]Octan-3-Yl]Oxy]Propanoyl]Amino]Propanoyl]Amino]-5-Hydroxy-5-Keto-Pentanoyl]Amino]-2-Amino-7-[[(1S)-2-Hydroxy-2-Keto-1-Methyl-Ethyl]Amino]-7-Keto-Enanthic Acid
• Molecular Formula: C₃₇H₅₉N₇O₂₀
• Molecular Weight: 921.91
• CAS Registry Number: 118013-66-4
• SMILES: [C@@H]3(OC1[C@H](O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[C@@H](N)C(=O)O)C)C)[C@@H](NC(=O)C)[C@H]2O[C@@H]1CO2)O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO
• InChI: 1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14-,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28?,29+,36+,37-/m0/s1
• InChIKey: UPFMKPIBAIPLHT-CPZCMHGGSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 1400.2±65.0°C at 760 mmHg (Cal.)
• Flash point: 800.6±34.3°C (Cal.)